Regensburg 2019 – wissenschaftliches Programm
O 11: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge II (joint session O/CPP/DS/TT)
O 11.5: Vortrag
Montag, 1. April 2019, 16:00–16:15, H9
DFT study of electronic and optical properties of SrTiO3−δ including many-body effects — •Vijaya Begum, Markus E Gruner, and Rossitza Pentcheva — Faculty of Physics and Centre for Nanointegration (CENIDE), University of Duisburg-Essen, Duisburg.
The electronic and optical properties of SrTiO3 (STO), a perovskite material of key importance in the field of oxide electronics, are explored in the framework of density functional theory including many-body effects within the GW approximation and excitonic corrections by solving the Bethe-Salpeter equation (BSE). We further analyse the origin of the strong excitonic effects, in particular a peak at ≈6.5 eV, by decomposing the BSE eigenvectors obtained from GW+BSE to extract the leading electron-hole pair contribution for the particular BSE eigenstate following the approach of Bokdam et al. [Scientific Reports 6, 28618 (2016)]. Alternatively, we use the model-BSE (mBSE) which utilises a parametrised analytical model for the static screening. For STO, the mBSE spectrum closely reproduces the one from GW+BSE, which allows to reduce the computational effort by circumventing the intermediate time-consuming GW step. We further proceed to describe the effect of oxygen defects on the electronic and optical properties in STO.
Funding by DFG- SFB1242, project C02 is gratefully acknowledged.